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Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential
The equations defining the variational explicit polarization (X-Pol) potential introduced in earlier work are modified in the present work so that multipole point charge distributions are used instead of Mulliken charges to polarize the monomers that comprise the system. In addition, when computing...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3594833/ https://ncbi.nlm.nih.gov/pubmed/23493545 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00214-011-0889-9 |
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